N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]quinoline-3-carboxamide

• ChemBase编号: 514920
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)c1cc2c(nc1)cccc2
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C19H22N4O/c1-4-9-23-14(3)17(13(2)22-23)12-21-19(24)16-10-15-7-5-6-8-18(15)20-11-16/h5-8,10-11H,4,9,12H2,1-3H3,(H,21,24)
• InChIKey: PEFBLCHTRVAFFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]quinoline-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]quinoline-3-carboxamide
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.13606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5644975
• LogD (pH = 7.4): 2.56777
• Log P: 2.567812
• 摩尔折射率: 106.4842 cm^3
• 极化性: 36.997356 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.25
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5